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fix: np.int/np.float/np.complex are deprecated (np v1.20) / rm (np v1.24)

This commit is contained in:
Alexander Hampel 2023-02-07 14:17:51 -05:00
parent 678fc126a8
commit 1e3578cac8
17 changed files with 132 additions and 132 deletions
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58
doc/reference/h5structure.rst
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@ -25,19 +25,19 @@ calculation. The default name of this group is `dft_input`. Its contents are
================= ====================================================================== ===================================================================================== ================= ====================================================================== =====================================================================================
Name Type Meaning Name Type Meaning
================= ====================================================================== ===================================================================================== ================= ====================================================================== =====================================================================================
energy_unit numpy.float Unit of energy used for the calculation. energy_unit float Unit of energy used for the calculation.
n_k numpy.int Number of k-points used for the BZ integration. n_k int Number of k-points used for the BZ integration.
k_dep_projection numpy.int 1 if the dimension of the projection operators depend on the k-point, k_dep_projection int 1 if the dimension of the projection operators depend on the k-point,
0 otherwise. 0 otherwise.
SP numpy.int 1 for spin-polarised Hamiltonian, 0 for paramagnetic Hamiltonian. SP int 1 for spin-polarised Hamiltonian, 0 for paramagnetic Hamiltonian.
SO numpy.int 1 if spin-orbit interaction is included, 0 otherwise. SO int 1 if spin-orbit interaction is included, 0 otherwise.
charge_below numpy.float Number of electrons in the crystal below the correlated orbitals. charge_below float Number of electrons in the crystal below the correlated orbitals.
Note that this is for compatibility with dmftproj, otherwise set to 0 Note that this is for compatibility with dmftproj, otherwise set to 0
density_required numpy.float Required total electron density. Needed to determine the chemical potential. density_required float Required total electron density. Needed to determine the chemical potential.
The density in the projection window is then `density_required`-`charge_below`. The density in the projection window is then `density_required`-`charge_below`.
symm_op numpy.int 1 if symmetry operations are used for the BZ sums, symm_op int 1 if symmetry operations are used for the BZ sums,
0 if all k-points are directly included in the input. 0 if all k-points are directly included in the input.
n_shells numpy.int Number of atomic shells for which post-processing is possible. n_shells int Number of atomic shells for which post-processing is possible.
Note: this is `not` the number of correlated orbitals! Note: this is `not` the number of correlated orbitals!
If there are two equivalent atoms in the unit cell, `n_shells` is 2. If there are two equivalent atoms in the unit cell, `n_shells` is 2.
shells list of dict {string:int}, dim n_shells x 4 Atomic shell information. shells list of dict {string:int}, dim n_shells x 4 Atomic shell information.
@ -46,17 +46,17 @@ shells list of dict {string:int}, dim n_shells x 4
'l' is the angular quantum number, 'dim' is the dimension of the atomic shell. 'l' is the angular quantum number, 'dim' is the dimension of the atomic shell.
e.g. for two equivalent atoms in the unit cell, `atom` runs from 0 to 1, e.g. for two equivalent atoms in the unit cell, `atom` runs from 0 to 1,
but `sort` can take only one value 0. but `sort` can take only one value 0.
n_corr_shells numpy.int Number of correlated atomic shells. n_corr_shells int Number of correlated atomic shells.
If there are two correlated equivalent atoms in the unit cell, `n_corr_shells` is 2. If there are two correlated equivalent atoms in the unit cell, `n_corr_shells` is 2.
n_inequiv_shells numpy.int Number of inequivalent atomic shells. Needs to be smaller than `n_corr_shells`. n_inequiv_shells int Number of inequivalent atomic shells. Needs to be smaller than `n_corr_shells`.
The up / downfolding routines mediate between all correlated shells and the The up / downfolding routines mediate between all correlated shells and the
actual inequivalent shells, by using the self-energy etc. for all equal shells actual inequivalent shells, by using the self-energy etc. for all equal shells
belonging to the same class of inequivalent shells. The mapping is performed with belonging to the same class of inequivalent shells. The mapping is performed with
information stored in `corr_to_inequiv` and `inequiv_to_corr`. information stored in `corr_to_inequiv` and `inequiv_to_corr`.
corr_to_inequiv list of numpy.int, dim `n_corr_shells` mapping from correlated shells to inequivalent correlated shells. corr_to_inequiv list of int, dim `n_corr_shells` mapping from correlated shells to inequivalent correlated shells.
A list of length `n_corr_shells` containing integers, where same numbers mark A list of length `n_corr_shells` containing integers, where same numbers mark
equivalent sites. equivalent sites.
inequiv_to_corr list of numpy.int, dim `n_inequiv_shells` A list of length `n_inequiv_shells` containing list indices as integers pointing inequiv_to_corr list of int, dim `n_inequiv_shells` A list of length `n_inequiv_shells` containing list indices as integers pointing
to the corresponding sites in `corr_to_inequiv`. to the corresponding sites in `corr_to_inequiv`.
corr_shells list of dict {string:int}, dim n_corr_shells x 6 Correlated orbital information. corr_shells list of dict {string:int}, dim n_corr_shells x 6 Correlated orbital information.
For each correlated shell, have a dict with keys For each correlated shell, have a dict with keys
@ -64,28 +64,28 @@ corr_shells list of dict {string:int}, dim n_corr_shells x 6
'atom' is the atom index, 'sort' defines the equivalency of the atoms, 'atom' is the atom index, 'sort' defines the equivalency of the atoms,
'l' is the angular quantum number, 'dim' is the dimension of the atomic shell. 'l' is the angular quantum number, 'dim' is the dimension of the atomic shell.
'SO' is one if spin-orbit is included, 0 otherwise, 'irep' is a dummy integer 0. 'SO' is one if spin-orbit is included, 0 otherwise, 'irep' is a dummy integer 0.
use_rotations numpy.int 1 if local and global coordinate systems are used, 0 otherwise. use_rotations int 1 if local and global coordinate systems are used, 0 otherwise.
rot_mat list of numpy.array.complex, Rotation matrices for correlated shells, if `use_rotations`. rot_mat list of array.complex, Rotation matrices for correlated shells, if `use_rotations`.
dim n_corr_shells x [corr_shells['dim'],corr_shells['dim']] These rotations are automatically applied for up / downfolding. dim n_corr_shells x [corr_shells['dim'],corr_shells['dim']] These rotations are automatically applied for up / downfolding.
Set to the unity matrix if no rotations are used. Set to the unity matrix if no rotations are used.
rot_mat_time_inv list of numpy.int, dim n_corr_shells If `SP` is 1, 1 if the coordinate transformation contains inversion, 0 otherwise. rot_mat_time_inv list of int, dim n_corr_shells If `SP` is 1, 1 if the coordinate transformation contains inversion, 0 otherwise.
If `use_rotations` or `SP` is 0, give a list of zeros. If `use_rotations` or `SP` is 0, give a list of zeros.
n_reps numpy.int Number of irreducible representations of the correlated shell. n_reps int Number of irreducible representations of the correlated shell.
e.g. 2 if eg/t2g splitting is used. e.g. 2 if eg/t2g splitting is used.
dim_reps list of numpy.int, dim n_reps Dimension of the representations. dim_reps list of int, dim n_reps Dimension of the representations.
e.g. [2,3] for eg/t2g subsets. e.g. [2,3] for eg/t2g subsets.
T list of numpy.array.complex, Transformation matrix from the spherical harmonics to impurity problem basis T list of array.complex, Transformation matrix from the spherical harmonics to impurity problem basis
dim n_inequiv_corr_shell x normally the real cubic harmonics). dim n_inequiv_corr_shell x normally the real cubic harmonics).
[max(corr_shell['dim']),max(corr_shell['dim'])] This matrix can be used to calculate the 4-index U matrix, not automatically done. [max(corr_shell['dim']),max(corr_shell['dim'])] This matrix can be used to calculate the 4-index U matrix, not automatically done.
n_orbitals numpy.array.int, dim [n_k,SP+1-SO] Number of Bloch bands included in the projection window for each k-point. n_orbitals array.int, dim [n_k,SP+1-SO] Number of Bloch bands included in the projection window for each k-point.
If SP+1-SO=2, the number of included bands may depend on the spin projection up/down. If SP+1-SO=2, the number of included bands may depend on the spin projection up/down.
proj_mat numpy.array.complex, Projection matrices from Bloch bands to Wannier orbitals. proj_mat array.complex, Projection matrices from Bloch bands to Wannier orbitals.
dim [n_k,SP+1-SO,n_corr_shells,max(corr_shell['dim']),max(n_orbitals)] For efficient storage reasons, all matrices must be of the same size dim [n_k,SP+1-SO,n_corr_shells,max(corr_shell['dim']),max(n_orbitals)] For efficient storage reasons, all matrices must be of the same size
(given by last two indices). (given by last two indices).
For k-points with fewer bands, only the first entries are used, the rest are zero. For k-points with fewer bands, only the first entries are used, the rest are zero.
e.g. if number of Bloch bands ranges from 4-6, all matrices are of size 6. e.g. if number of Bloch bands ranges from 4-6, all matrices are of size 6.
bz_weights numpy.array.float, dim n_k Weights of the k-points for the k summation. Soon be replaced by `kpt_weights` bz_weights array.float, dim n_k Weights of the k-points for the k summation. Soon be replaced by `kpt_weights`
hopping numpy.array.complex, Non-interacting Hamiltonian matrix for each k point. hopping array.complex, Non-interacting Hamiltonian matrix for each k point.
dim [n_k,SP+1-SO,max(n_orbitals),max(n_orbitals)] As for `proj_mat`, all matrices have to be of the same size. dim [n_k,SP+1-SO,max(n_orbitals),max(n_orbitals)] As for `proj_mat`, all matrices have to be of the same size.
================= ====================================================================== ===================================================================================== ================= ====================================================================== =====================================================================================
@ -100,18 +100,18 @@ For the Vasp converter:
================= ====================================================================== ===================================================================================== ================= ====================================================================== =====================================================================================
Name Type Meaning Name Type Meaning
================= ====================================================================== ===================================================================================== ================= ====================================================================== =====================================================================================
kpt_basis numpy.array.float, dim 3x3 Basis for the k-point mesh, reciprocal lattice vectors. kpt_basis array.float, dim 3x3 Basis for the k-point mesh, reciprocal lattice vectors.
kpts numpy.array.float, dim n_k x 3 k-points given in reciprocal coordinates. kpts array.float, dim n_k x 3 k-points given in reciprocal coordinates.
kpt_weights numpy.array.float, dim n_k Weights of the k-points for the k summation. kpt_weights array.float, dim n_k Weights of the k-points for the k summation.
proj_or_hk string Switch determining whether the Vasp converter is running in projection mode `proj`, or proj_or_hk string Switch determining whether the Vasp converter is running in projection mode `proj`, or
in Hamiltonian mode `hk`. In Hamiltonian mode, the hopping matrix is written in in Hamiltonian mode `hk`. In Hamiltonian mode, the hopping matrix is written in
orbital basis, whereas in projection mode hopping is written in band basis. orbital basis, whereas in projection mode hopping is written in band basis.
proj_mat_csc numpy.array.complex, Projection matrices from Bloch bands to Wannier orbitals for Hamiltonian based `hk` proj_mat_csc array.complex, Projection matrices from Bloch bands to Wannier orbitals for Hamiltonian based `hk`
dim approach. No site index is given, since hk is written in orbital basis. The last to dim approach. No site index is given, since hk is written in orbital basis. The last to
[n_k,SP+1-SO, n_corr_shells x max(corr_shell['dim']), max(n_orbitals)] indices are a square matrix rotating from orbital to band space. [n_k,SP+1-SO, n_corr_shells x max(corr_shell['dim']), max(n_orbitals)] indices are a square matrix rotating from orbital to band space.
dft_fermi_weights numpy.array.float, dim n_k x 1 x max(n_orbitals) DFT fermi weights (occupations) of KS eigenstates for each k-point for calculation dft_fermi_weights array.float, dim n_k x 1 x max(n_orbitals) DFT fermi weights (occupations) of KS eigenstates for each k-point for calculation
(stored in dft_misc_input) of density matrix correction. (stored in dft_misc_input) of density matrix correction.
band_window list of numpy.array.int , dim(SP+1-SO)x n_k x 2 Band windows as KS band indices in Vasp for each spin channel, and k-point. Needed for band_window list of array.int , dim(SP+1-SO)x n_k x 2 Band windows as KS band indices in Vasp for each spin channel, and k-point. Needed for
(stored in dft_misc_input) writing out the GAMMA file. (stored in dft_misc_input) writing out the GAMMA file.
================= ====================================================================== ===================================================================================== ================= ====================================================================== =====================================================================================

2
python/triqs_dft_tools/block_structure.py
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@ -637,7 +637,7 @@ class BlockStructure(object):
return self._create_gf_or_matrix(ish, gf_function, BlockGf, space, **kwargs) return self._create_gf_or_matrix(ish, gf_function, BlockGf, space, **kwargs)
def create_matrix(self, ish=0, space='solver', dtype=np.complex_): def create_matrix(self, ish=0, space='solver', dtype=complex):
""" Create a zero matrix having the correct structure. """ Create a zero matrix having the correct structure.
For ``space='solver'``, the structure is according to For ``space='solver'``, the structure is according to

12
python/triqs_dft_tools/converters/hk.py
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@ -131,7 +131,7 @@ class HkConverter(ConverterTools):
use_rotations = 0 use_rotations = 0
rot_mat = [numpy.identity( rot_mat = [numpy.identity(
corr_shells[icrsh]['dim'], numpy.complex_) for icrsh in range(n_corr_shells)] corr_shells[icrsh]['dim'], complex) for icrsh in range(n_corr_shells)]
rot_mat_time_inv = [0 for i in range(n_corr_shells)] rot_mat_time_inv = [0 for i in range(n_corr_shells)]
# Representative representations are read from file # Representative representations are read from file
@ -149,7 +149,7 @@ class HkConverter(ConverterTools):
# Wien2k) # Wien2k)
ll = 2 * corr_shells[inequiv_to_corr[ish]]['l'] + 1 ll = 2 * corr_shells[inequiv_to_corr[ish]]['l'] + 1
lmax = ll * (corr_shells[inequiv_to_corr[ish]]['SO'] + 1) lmax = ll * (corr_shells[inequiv_to_corr[ish]]['SO'] + 1)
T.append(numpy.zeros([lmax, lmax], numpy.complex_)) T.append(numpy.zeros([lmax, lmax], complex))
T[ish] = numpy.array([[0.0, 0.0, 1.0, 0.0, 0.0], T[ish] = numpy.array([[0.0, 0.0, 1.0, 0.0, 0.0],
[1.0 / sqrt(2.0), 0.0, 0.0, [1.0 / sqrt(2.0), 0.0, 0.0,
@ -167,11 +167,11 @@ class HkConverter(ConverterTools):
# define the number of n_orbitals for all k points: it is the # define the number of n_orbitals for all k points: it is the
# number of total bands and independent of k! # number of total bands and independent of k!
n_orbitals = numpy.ones( n_orbitals = numpy.ones(
[n_k, n_spin_blocs], numpy.int) * sum([sh['dim'] for sh in shells]) [n_k, n_spin_blocs], int) * sum([sh['dim'] for sh in shells])
# Initialise the projectors: # Initialise the projectors:
proj_mat = numpy.zeros([n_k, n_spin_blocs, n_corr_shells, max( proj_mat = numpy.zeros([n_k, n_spin_blocs, n_corr_shells, max(
[crsh['dim'] for crsh in corr_shells]), numpy.max(n_orbitals)], numpy.complex_) [crsh['dim'] for crsh in corr_shells]), numpy.max(n_orbitals)], complex)
# Read the projectors from the file: # Read the projectors from the file:
for ik in range(n_k): for ik in range(n_k):
@ -193,9 +193,9 @@ class HkConverter(ConverterTools):
# now define the arrays for weights and hopping ... # now define the arrays for weights and hopping ...
# w(k_index), default normalisation # w(k_index), default normalisation
bz_weights = numpy.ones([n_k], numpy.float_) / float(n_k) bz_weights = numpy.ones([n_k], float) / float(n_k)
hopping = numpy.zeros([n_k, n_spin_blocs, numpy.max( hopping = numpy.zeros([n_k, n_spin_blocs, numpy.max(
n_orbitals), numpy.max(n_orbitals)], numpy.complex_) n_orbitals), numpy.max(n_orbitals)], complex)
if (weights_in_file): if (weights_in_file):
# weights in the file # weights in the file

8
python/triqs_dft_tools/converters/plovasp/elstruct.py
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@ -152,10 +152,10 @@ class ElectronicStructure:
# Spin factor # Spin factor
sp_fac = 2.0 if ns == 1 and not self.nc_flag else 1.0 sp_fac = 2.0 if ns == 1 and not self.nc_flag else 1.0
den_mat = np.zeros((ns, nproj, nproj), dtype=np.float64) den_mat = np.zeros((ns, nproj, nproj), dtype=float)
overlap = np.zeros((ns, nproj, nproj), dtype=np.float64) overlap = np.zeros((ns, nproj, nproj), dtype=float)
# ov_min = np.ones((ns, nproj, nproj), dtype=np.float64) * 100.0 # ov_min = np.ones((ns, nproj, nproj), dtype=float) * 100.0
# ov_max = np.zeros((ns, nproj, nproj), dtype=np.float64) # ov_max = np.zeros((ns, nproj, nproj), dtype=float)
for ispin in range(ns): for ispin in range(ns):
for ik in range(nk): for ik in range(nk):
kweight = self.kmesh['kweights'][ik] kweight = self.kmesh['kweights'][ik]

2
python/triqs_dft_tools/converters/plovasp/inpconf.py
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@ -268,7 +268,7 @@ class ConfigParameters:
err_mess = "Complex matrix must contain 2*M values:\n%s"%(par_str) err_mess = "Complex matrix must contain 2*M values:\n%s"%(par_str)
assert 2 * (nm // 2) == nm, err_mess assert 2 * (nm // 2) == nm, err_mess
tmp = np.array(rows, dtype=np.complex128) tmp = np.array(rows, dtype=complex)
mat = tmp[:, 0::2] + 1.0j * tmp[:, 1::2] mat = tmp[:, 0::2] + 1.0j * tmp[:, 1::2]
return mat return mat

14
python/triqs_dft_tools/converters/plovasp/proj_group.py
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@ -68,7 +68,7 @@ class ProjectorGroup:
# Determine the minimum and maximum band numbers # Determine the minimum and maximum band numbers
if 'bands' in gr_pars: if 'bands' in gr_pars:
nk, nband, ns_band = eigvals.shape nk, nband, ns_band = eigvals.shape
ib_win = np.zeros((nk, ns_band, 2), dtype=np.int32) ib_win = np.zeros((nk, ns_band, 2), dtype=int)
ib_win[:,:,0] = gr_pars['bands'][0]-1 ib_win[:,:,0] = gr_pars['bands'][0]-1
ib_win[:,:,1] = gr_pars['bands'][1]-1 ib_win[:,:,1] = gr_pars['bands'][1]-1
ib_min = gr_pars['bands'][0] - 1 ib_min = gr_pars['bands'][0] - 1
@ -152,7 +152,7 @@ class ProjectorGroup:
block_maps, ndim = self.get_block_matrix_map() block_maps, ndim = self.get_block_matrix_map()
_, ns, nk, _, _ = self.shells[0].proj_win.shape _, ns, nk, _, _ = self.shells[0].proj_win.shape
p_mat = np.zeros((ndim, self.nb_max), dtype=np.complex128) p_mat = np.zeros((ndim, self.nb_max), dtype=complex)
# Note that 'ns' and 'nk' are the same for all shells # Note that 'ns' and 'nk' are the same for all shells
for isp in range(ns): for isp in range(ns):
for ik in range(nk): for ik in range(nk):
@ -201,7 +201,7 @@ class ProjectorGroup:
_, ns, nk, _, _ = self.shells[0].proj_win.shape _, ns, nk, _, _ = self.shells[0].proj_win.shape
self.hk = np.zeros((ns,nk,ndim,ndim), dtype=np.complex128) self.hk = np.zeros((ns,nk,ndim,ndim), dtype=complex)
# Note that 'ns' and 'nk' are the same for all shells # Note that 'ns' and 'nk' are the same for all shells
for isp in range(ns): for isp in range(ns):
for ik in range(nk): for ik in range(nk):
@ -209,7 +209,7 @@ class ProjectorGroup:
bmax = self.ib_win[ik, isp, 1]+1 bmax = self.ib_win[ik, isp, 1]+1
nb = bmax - bmin nb = bmax - bmin
p_mat = np.zeros((ndim, nb), dtype=np.complex128) p_mat = np.zeros((ndim, nb), dtype=complex)
#print(bmin,bmax,nb) #print(bmin,bmax,nb)
# Combine all projectors of the group to one block projector # Combine all projectors of the group to one block projector
for bl_map in block_maps: for bl_map in block_maps:
@ -251,8 +251,8 @@ class ProjectorGroup:
block_maps, ndim = self.get_block_matrix_map() block_maps, ndim = self.get_block_matrix_map()
_, ns, nk, _, _ = self.shells[0].proj_win.shape _, ns, nk, _, _ = self.shells[0].proj_win.shape
p_mat = np.zeros((ndim, self.nb_max), dtype=np.complex128) p_mat = np.zeros((ndim, self.nb_max), dtype=complex)
p_full = np.zeros((1,ns,nk,self.nb_max, self.nb_max), dtype=np.complex128) p_full = np.zeros((1,ns,nk,self.nb_max, self.nb_max), dtype=complex)
# Note that 'ns' and 'nk' are the same for all shells # Note that 'ns' and 'nk' are the same for all shells
@ -452,7 +452,7 @@ class ProjectorGroup:
raise Exception("Energy window does not overlap with the band structure") raise Exception("Energy window does not overlap with the band structure")
nk, nband, ns_band = eigvals.shape nk, nband, ns_band = eigvals.shape
ib_win = np.zeros((nk, ns_band, 2), dtype=np.int32) ib_win = np.zeros((nk, ns_band, 2), dtype=int)
ib_min = 10000000 ib_min = 10000000
ib_max = 0 ib_max = 0

34
python/triqs_dft_tools/converters/plovasp/proj_shell.py
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@ -155,7 +155,7 @@ class ProjectorShell:
assert nr%ns_dim == 0, "Number of rows in TRANSFILE is not compatible with the spin dimension" assert nr%ns_dim == 0, "Number of rows in TRANSFILE is not compatible with the spin dimension"
ndim = nr // ns_dim ndim = nr // ns_dim
self.tmatrices = np.zeros((nion, nr, nm * ns_dim), dtype=np.complex128) self.tmatrices = np.zeros((nion, nr, nm * ns_dim), dtype=complex)
if is_complex: if is_complex:
raw_matrices = raw_matrices[:, ::2] + raw_matrices[:, 1::2] * 1j raw_matrices = raw_matrices[:, ::2] + raw_matrices[:, 1::2] * 1j
@ -187,7 +187,7 @@ class ProjectorShell:
ndim = nrow ndim = nrow
self.tmatrices = np.zeros((nion, nrow, nm), dtype=np.complex128) self.tmatrices = np.zeros((nion, nrow, nm), dtype=complex)
for io in range(nion): for io in range(nion):
self.tmatrices[io, :, :] = raw_matrix self.tmatrices[io, :, :] = raw_matrix
@ -200,9 +200,9 @@ class ProjectorShell:
ndim = nm * ns_dim ndim = nm * ns_dim
# We still need the matrices for the output # We still need the matrices for the output
self.tmatrices = np.zeros((nion, ndim, ndim), dtype=np.complex128) self.tmatrices = np.zeros((nion, ndim, ndim), dtype=complex)
for io in range(nion): for io in range(nion):
self.tmatrices[io, :, :] = np.identity(ndim, dtype=np.complex128) self.tmatrices[io, :, :] = np.identity(ndim, dtype=complex)
return ndim return ndim
@ -230,11 +230,11 @@ class ProjectorShell:
# TODO: implement a non-collinear case # TODO: implement a non-collinear case
# for a non-collinear case 'ndim' is 'ns * nm' # for a non-collinear case 'ndim' is 'ns * nm'
ndim = self.tmatrices.shape[1] ndim = self.tmatrices.shape[1]
self.proj_arr = np.zeros((nion, ns, nk, ndim, nb), dtype=np.complex128) self.proj_arr = np.zeros((nion, ns, nk, ndim, nb), dtype=complex)
for ik in range(nk): for ik in range(nk):
kp = kmesh['kpoints'][ik] kp = kmesh['kpoints'][ik]
for io, ion in enumerate(self.ion_list): for io, ion in enumerate(self.ion_list):
proj_k = np.zeros((ns, nlm, nb), dtype=np.complex128) proj_k = np.zeros((ns, nlm, nb), dtype=complex)
qcoord = structure['qcoords'][ion] qcoord = structure['qcoords'][ion]
# kphase = np.exp(-2.0j * np.pi * np.dot(kp, qcoord)) # kphase = np.exp(-2.0j * np.pi * np.dot(kp, qcoord))
# kphase = 1.0 # kphase = 1.0
@ -249,7 +249,7 @@ class ProjectorShell:
else: else:
# No transformation: just copy the projectors as they are # No transformation: just copy the projectors as they are
self.proj_arr = np.zeros((nion, ns, nk, nlm, nb), dtype=np.complex128) self.proj_arr = np.zeros((nion, ns, nk, nlm, nb), dtype=complex)
for io, ion in enumerate(self.ion_list): for io, ion in enumerate(self.ion_list):
qcoord = structure['qcoords'][ion] qcoord = structure['qcoords'][ion]
for m in range(nlm): for m in range(nlm):
@ -282,7 +282,7 @@ class ProjectorShell:
# Set the dimensions of the array # Set the dimensions of the array
nion, ns, nk, nlm, nbtot = self.proj_arr.shape nion, ns, nk, nlm, nbtot = self.proj_arr.shape
# !!! Note that the order of the two last indices is different !!! # !!! Note that the order of the two last indices is different !!!
self.proj_win = np.zeros((nion, ns, nk, nlm, nb_max), dtype=np.complex128) self.proj_win = np.zeros((nion, ns, nk, nlm, nb_max), dtype=complex)
# Select projectors for a given energy window # Select projectors for a given energy window
ns_band = self.ib_win.shape[1] ns_band = self.ib_win.shape[1]
@ -310,14 +310,14 @@ class ProjectorShell:
assert spin_diag, "spin_diag = False is not implemented" assert spin_diag, "spin_diag = False is not implemented"
if site_diag: if site_diag:
occ_mats = np.zeros((ns, nion, nlm, nlm), dtype=np.float64) occ_mats = np.zeros((ns, nion, nlm, nlm), dtype=float)
overlaps = np.zeros((ns, nion, nlm, nlm), dtype=np.float64) overlaps = np.zeros((ns, nion, nlm, nlm), dtype=float)
else: else:
ndim = nion * nlm ndim = nion * nlm
occ_mats = np.zeros((ns, 1, ndim, ndim), dtype=np.float64) occ_mats = np.zeros((ns, 1, ndim, ndim), dtype=float)
overlaps = np.zeros((ns, 1, ndim, ndim), dtype=np.float64) overlaps = np.zeros((ns, 1, ndim, ndim), dtype=float)
# self.proj_win = np.zeros((nion, ns, nk, nlm, nb_max), dtype=np.complex128) # self.proj_win = np.zeros((nion, ns, nk, nlm, nb_max), dtype=complex)
kweights = el_struct.kmesh['kweights'] kweights = el_struct.kmesh['kweights']
occnums = el_struct.ferw occnums = el_struct.ferw
ib1 = self.ib_min ib1 = self.ib_min
@ -332,7 +332,7 @@ class ProjectorShell:
overlaps[isp, io, :, :] += np.dot(proj_k, overlaps[isp, io, :, :] += np.dot(proj_k,
proj_k.conj().T).real * weight proj_k.conj().T).real * weight
else: else:
proj_k = np.zeros((ndim, nbtot), dtype=np.complex128) proj_k = np.zeros((ndim, nbtot), dtype=complex)
for isp in range(ns): for isp in range(ns):
for ik, weight, occ in zip(it.count(), kweights, occnums[isp, :, :]): for ik, weight, occ in zip(it.count(), kweights, occnums[isp, :, :]):
for io in range(nion): for io in range(nion):
@ -363,9 +363,9 @@ class ProjectorShell:
assert site_diag, "site_diag = False is not implemented" assert site_diag, "site_diag = False is not implemented"
assert spin_diag, "spin_diag = False is not implemented" assert spin_diag, "spin_diag = False is not implemented"
loc_ham = np.zeros((ns, nion, nlm, nlm), dtype=np.complex128) loc_ham = np.zeros((ns, nion, nlm, nlm), dtype=complex)
# self.proj_win = np.zeros((nion, ns, nk, nlm, nb_max), dtype=np.complex128) # self.proj_win = np.zeros((nion, ns, nk, nlm, nb_max), dtype=complex)
kweights = el_struct.kmesh['kweights'] kweights = el_struct.kmesh['kweights']
occnums = el_struct.ferw occnums = el_struct.ferw
ib1 = self.ib_min ib1 = self.ib_min
@ -403,7 +403,7 @@ class ProjectorShell:
ne = len(emesh) ne = len(emesh)
dos = np.zeros((ne, ns, nion, nlm)) dos = np.zeros((ne, ns, nion, nlm))
w_k = np.zeros((nk, nb_max, ns, nion, nlm), dtype=np.complex128) w_k = np.zeros((nk, nb_max, ns, nion, nlm), dtype=complex)
for isp in range(ns): for isp in range(ns):
for ik in range(nk): for ik in range(nk):
is_b = min(isp, ns_band) is_b = min(isp, ns_band)

6
python/triqs_dft_tools/converters/plovasp/vaspio.py
View File

@ -163,7 +163,7 @@ class Plocar:
line = f.readline() line = f.readline()
nproj, nspin, nk, nband = list(map(int, line.split())) nproj, nspin, nk, nband = list(map(int, line.split()))
plo = np.zeros((nproj, nspin, nk, nband), dtype=np.complex128) plo = np.zeros((nproj, nspin, nk, nband), dtype=complex)
proj_params = [{} for i in range(nproj)] proj_params = [{} for i in range(nproj)]
iproj_site = 0 iproj_site = 0
@ -251,7 +251,7 @@ class Plocar:
except: except:
print("!!! WARNING !!!: Error reading E-Fermi from LOCPROJ, trying DOSCAR") print("!!! WARNING !!!: Error reading E-Fermi from LOCPROJ, trying DOSCAR")
plo = np.zeros((nproj, self.nspin, nk, self.nband), dtype=np.complex128) plo = np.zeros((nproj, self.nspin, nk, self.nband), dtype=complex)
proj_params = [{} for i in range(nproj)] proj_params = [{} for i in range(nproj)]
iproj_site = 0 iproj_site = 0
@ -685,7 +685,7 @@ def read_symmcar(vasp_dir, symm_filename='SYMMCAR'):
print(" {0:>26} {1:d}".format("L_max:", lmax)) print(" {0:>26} {1:d}".format("L_max:", lmax))
rot_mats = np.zeros((nrot, lmax+1, mmax, mmax)) rot_mats = np.zeros((nrot, lmax+1, mmax, mmax))
rot_map = np.zeros((nrot, ntrans, nion), dtype=np.int32) rot_map = np.zeros((nrot, ntrans, nion), dtype=int)
for irot in range(nrot): for irot in range(nrot):
# Empty line # Empty line

16
python/triqs_dft_tools/converters/vasp.py
View File

@ -256,7 +256,7 @@ class VaspConverter(ConverterTools):
# NB!: these rotation matrices are specific to Wien2K! Set to identity in VASP # NB!: these rotation matrices are specific to Wien2K! Set to identity in VASP
use_rotations = 1 use_rotations = 1
rot_mat = [numpy.identity(corr_shells[icrsh]['dim'],numpy.complex_) for icrsh in range(n_corr_shells)] rot_mat = [numpy.identity(corr_shells[icrsh]['dim'],complex) for icrsh in range(n_corr_shells)]
rot_mat_time_inv = [0 for i in range(n_corr_shells)] rot_mat_time_inv = [0 for i in range(n_corr_shells)]
# TODO: implement transformation matrices # TODO: implement transformation matrices
@ -273,16 +273,16 @@ class VaspConverter(ConverterTools):
ll = 2 * corr_shells[inequiv_to_corr[ish]]['l']+1 ll = 2 * corr_shells[inequiv_to_corr[ish]]['l']+1
lmax = ll * (corr_shells[inequiv_to_corr[ish]]['SO'] + 1) lmax = ll * (corr_shells[inequiv_to_corr[ish]]['SO'] + 1)
# TODO: at the moment put T-matrices to identities # TODO: at the moment put T-matrices to identities
T.append(numpy.identity(lmax, numpy.complex_)) T.append(numpy.identity(lmax, complex))
# if nc_flag: # if nc_flag:
## TODO: implement the noncollinear part ## TODO: implement the noncollinear part
# raise NotImplementedError("Noncollinear calculations are not implemented") # raise NotImplementedError("Noncollinear calculations are not implemented")
# else: # else:
hopping = numpy.zeros([n_k, n_spin_blocs, nb_max, nb_max], numpy.complex_) hopping = numpy.zeros([n_k, n_spin_blocs, nb_max, nb_max], complex)
f_weights = numpy.zeros([n_k, n_spin_blocs, nb_max], numpy.complex_) f_weights = numpy.zeros([n_k, n_spin_blocs, nb_max], complex)
band_window = [numpy.zeros((n_k, 2), dtype=int) for isp in range(n_spin_blocs)] band_window = [numpy.zeros((n_k, 2), dtype=int) for isp in range(n_spin_blocs)]
n_orbitals = numpy.zeros([n_k, n_spin_blocs], numpy.int) n_orbitals = numpy.zeros([n_k, n_spin_blocs], int)
for isp in range(n_spin_blocs): for isp in range(n_spin_blocs):
@ -296,7 +296,7 @@ class VaspConverter(ConverterTools):
f_weights[ik, isp, ib] = next(rf) f_weights[ik, isp, ib] = next(rf)
if self.proj_or_hk == 'hk': if self.proj_or_hk == 'hk':
hopping = numpy.zeros([n_k, n_spin_blocs, n_orbs, n_orbs], numpy.complex_) hopping = numpy.zeros([n_k, n_spin_blocs, n_orbs, n_orbs], complex)
# skip header lines # skip header lines
hk_file = self.basename + '.hk%i'%(ig + 1) hk_file = self.basename + '.hk%i'%(ig + 1)
f_hk = open(hk_file, 'rt') f_hk = open(hk_file, 'rt')
@ -321,7 +321,7 @@ class VaspConverter(ConverterTools):
# Projectors # Projectors
# print n_orbitals # print n_orbitals
# print [crsh['dim'] for crsh in corr_shells] # print [crsh['dim'] for crsh in corr_shells]
proj_mat_csc = numpy.zeros([n_k, n_spin_blocs, sum([sh['dim'] for sh in shells]), numpy.max(n_orbitals)], numpy.complex_) proj_mat_csc = numpy.zeros([n_k, n_spin_blocs, sum([sh['dim'] for sh in shells]), numpy.max(n_orbitals)], complex)
# TODO: implement reading from more than one projector group # TODO: implement reading from more than one projector group
# In 'dmftproj' each ion represents a separate correlated shell. # In 'dmftproj' each ion represents a separate correlated shell.
@ -348,7 +348,7 @@ class VaspConverter(ConverterTools):
proj_mat_csc[ik, isp, ilm, ib] = complex(pr, pi) proj_mat_csc[ik, isp, ilm, ib] = complex(pr, pi)
# now save only projectors with flag 'corr' to proj_mat # now save only projectors with flag 'corr' to proj_mat
proj_mat = numpy.zeros([n_k, n_spin_blocs, n_corr_shells, max([crsh['dim'] for crsh in corr_shells]), numpy.max(n_orbitals)], numpy.complex_) proj_mat = numpy.zeros([n_k, n_spin_blocs, n_corr_shells, max([crsh['dim'] for crsh in corr_shells]), numpy.max(n_orbitals)], complex)
if self.proj_or_hk == 'proj': if self.proj_or_hk == 'proj':
for ish, sh in enumerate(p_shells): for ish, sh in enumerate(p_shells):
if sh['corr']: if sh['corr']:

14
python/triqs_dft_tools/converters/wannier90.py
View File

@ -200,7 +200,7 @@ class Wannier90Converter(ConverterTools):
for ish in range(n_inequiv_shells): for ish in range(n_inequiv_shells):
ll = 2 * corr_shells[inequiv_to_corr[ish]]['l'] + 1 ll = 2 * corr_shells[inequiv_to_corr[ish]]['l'] + 1
lmax = ll * (corr_shells[inequiv_to_corr[ish]]['SO'] + 1) lmax = ll * (corr_shells[inequiv_to_corr[ish]]['SO'] + 1)
T.append(numpy.zeros([lmax, lmax], numpy.complex_)) T.append(numpy.zeros([lmax, lmax], complex))
spin_w90name = ['_up', '_down'] spin_w90name = ['_up', '_down']
hamr_full = [] hamr_full = []
@ -267,7 +267,7 @@ class Wannier90Converter(ConverterTools):
# we assume spin up and spin down always have same total number # we assume spin up and spin down always have same total number
# of WFs # of WFs
n_orbitals = numpy.ones( n_orbitals = numpy.ones(
[self.n_k, n_spin], numpy.int) * self.nwfs [self.n_k, n_spin], int) * self.nwfs
else: else:
# consistency check between the _up and _down file contents # consistency check between the _up and _down file contents
@ -322,7 +322,7 @@ class Wannier90Converter(ConverterTools):
# Third, compute the hoppings in reciprocal space # Third, compute the hoppings in reciprocal space
hopping = numpy.zeros([self.n_k, n_spin, numpy.max( hopping = numpy.zeros([self.n_k, n_spin, numpy.max(
n_orbitals), numpy.max(n_orbitals)], numpy.complex_) n_orbitals), numpy.max(n_orbitals)], complex)
for isp in range(n_spin): for isp in range(n_spin):
# make Fourier transform H(R) -> H(k) : it can be done one spin at # make Fourier transform H(R) -> H(k) : it can be done one spin at
# a time # a time
@ -336,7 +336,7 @@ class Wannier90Converter(ConverterTools):
# Then, initialise the projectors # Then, initialise the projectors
k_dep_projection = 0 # we always have the same number of WFs at each k-point k_dep_projection = 0 # we always have the same number of WFs at each k-point
proj_mat = numpy.zeros([self.n_k, n_spin, n_corr_shells, max( proj_mat = numpy.zeros([self.n_k, n_spin, n_corr_shells, max(
[crsh['dim'] for crsh in corr_shells]), numpy.max(n_orbitals)], numpy.complex_) [crsh['dim'] for crsh in corr_shells]), numpy.max(n_orbitals)], complex)
iorb = 0 iorb = 0
# Projectors simply consist in identity matrix blocks selecting those MLWFs that # Projectors simply consist in identity matrix blocks selecting those MLWFs that
# correspond to the specific correlated shell indexed by icrsh. # correspond to the specific correlated shell indexed by icrsh.
@ -346,7 +346,7 @@ class Wannier90Converter(ConverterTools):
for icrsh in range(n_corr_shells): for icrsh in range(n_corr_shells):
norb = corr_shells[icrsh]['dim'] norb = corr_shells[icrsh]['dim']
proj_mat[:, :, icrsh, 0:norb, iorb:iorb + proj_mat[:, :, icrsh, 0:norb, iorb:iorb +
norb] = numpy.identity(norb, numpy.complex_) norb] = numpy.identity(norb, complex)
iorb += norb iorb += norb
# Finally, save all required data into the HDF archive: # Finally, save all required data into the HDF archive:
@ -410,7 +410,7 @@ class Wannier90Converter(ConverterTools):
# Hamiltonian # Hamiltonian
rvec_idx = numpy.zeros((nrpt, 3), dtype=int) rvec_idx = numpy.zeros((nrpt, 3), dtype=int)
rvec_deg = numpy.zeros(nrpt, dtype=int) rvec_deg = numpy.zeros(nrpt, dtype=int)
h_of_r = [numpy.zeros((num_wf, num_wf), dtype=numpy.complex_) h_of_r = [numpy.zeros((num_wf, num_wf), dtype=complex)
for n in range(nrpt)] for n in range(nrpt)]
# variable currpos points to the current line in the file # variable currpos points to the current line in the file
@ -607,7 +607,7 @@ class Wannier90Converter(ConverterTools):
""" """
twopi = 2 * numpy.pi twopi = 2 * numpy.pi
h_of_k = [numpy.zeros((norb, norb), dtype=numpy.complex_) h_of_k = [numpy.zeros((norb, norb), dtype=complex)
for ik in range(self.n_k)] for ik in range(self.n_k)]
ridx = numpy.array(list(range(self.nrpt))) ridx = numpy.array(list(range(self.nrpt)))
for ik, ir in product(list(range(self.n_k)), ridx): for ik, ir in product(list(range(self.n_k)), ridx):

30
python/triqs_dft_tools/converters/wien2k.py
View File

@ -152,7 +152,7 @@ class Wien2kConverter(ConverterTools):
use_rotations = 1 use_rotations = 1
rot_mat = [numpy.identity( rot_mat = [numpy.identity(
corr_shells[icrsh]['dim'], numpy.complex_) for icrsh in range(n_corr_shells)] corr_shells[icrsh]['dim'], complex) for icrsh in range(n_corr_shells)]
# read the matrices # read the matrices
rot_mat_time_inv = [0 for i in range(n_corr_shells)] rot_mat_time_inv = [0 for i in range(n_corr_shells)]
@ -183,7 +183,7 @@ class Wien2kConverter(ConverterTools):
# is of dimension 2l+1 without SO, and 2*(2l+1) with SO! # is of dimension 2l+1 without SO, and 2*(2l+1) with SO!
ll = 2 * corr_shells[inequiv_to_corr[ish]]['l'] + 1 ll = 2 * corr_shells[inequiv_to_corr[ish]]['l'] + 1
lmax = ll * (corr_shells[inequiv_to_corr[ish]]['SO'] + 1) lmax = ll * (corr_shells[inequiv_to_corr[ish]]['SO'] + 1)
T.append(numpy.zeros([lmax, lmax], numpy.complex_)) T.append(numpy.zeros([lmax, lmax], complex))
# now read it from file: # now read it from file:
for i in range(lmax): for i in range(lmax):
@ -197,14 +197,14 @@ class Wien2kConverter(ConverterTools):
n_spin_blocs = SP + 1 - SO n_spin_blocs = SP + 1 - SO
# read the list of n_orbitals for all k points # read the list of n_orbitals for all k points
n_orbitals = numpy.zeros([n_k, n_spin_blocs], numpy.int) n_orbitals = numpy.zeros([n_k, n_spin_blocs], int)
for isp in range(n_spin_blocs): for isp in range(n_spin_blocs):
for ik in range(n_k): for ik in range(n_k):
n_orbitals[ik, isp] = int(next(R)) n_orbitals[ik, isp] = int(next(R))
# Initialise the projectors: # Initialise the projectors:
proj_mat = numpy.zeros([n_k, n_spin_blocs, n_corr_shells, max( proj_mat = numpy.zeros([n_k, n_spin_blocs, n_corr_shells, max(
[crsh['dim'] for crsh in corr_shells]), numpy.max(n_orbitals)], numpy.complex_) [crsh['dim'] for crsh in corr_shells]), numpy.max(n_orbitals)], complex)
# Read the projectors from the file: # Read the projectors from the file:
for ik in range(n_k): for ik in range(n_k):
@ -224,9 +224,9 @@ class Wien2kConverter(ConverterTools):
# now define the arrays for weights and hopping ... # now define the arrays for weights and hopping ...
# w(k_index), default normalisation # w(k_index), default normalisation
bz_weights = numpy.ones([n_k], numpy.float_) / float(n_k) bz_weights = numpy.ones([n_k], float) / float(n_k)
hopping = numpy.zeros([n_k, n_spin_blocs, numpy.max( hopping = numpy.zeros([n_k, n_spin_blocs, numpy.max(
n_orbitals), numpy.max(n_orbitals)], numpy.complex_) n_orbitals), numpy.max(n_orbitals)], complex)
# weights in the file # weights in the file
for ik in range(n_k): for ik in range(n_k):
@ -301,7 +301,7 @@ class Wien2kConverter(ConverterTools):
mpi.report("Reading input from %s..." % self.parproj_file) mpi.report("Reading input from %s..." % self.parproj_file)
dens_mat_below = [[numpy.zeros([self.shells[ish]['dim'], self.shells[ish]['dim']], numpy.complex_) for ish in range(self.n_shells)] dens_mat_below = [[numpy.zeros([self.shells[ish]['dim'], self.shells[ish]['dim']], complex) for ish in range(self.n_shells)]
for isp in range(self.n_spin_blocs)] for isp in range(self.n_spin_blocs)]
R = ConverterTools.read_fortran_file( R = ConverterTools.read_fortran_file(
@ -312,10 +312,10 @@ class Wien2kConverter(ConverterTools):
# Initialise P, here a double list of matrices: # Initialise P, here a double list of matrices:
proj_mat_all = numpy.zeros([self.n_k, self.n_spin_blocs, self.n_shells, max( proj_mat_all = numpy.zeros([self.n_k, self.n_spin_blocs, self.n_shells, max(
n_parproj), max([sh['dim'] for sh in self.shells]), numpy.max(self.n_orbitals)], numpy.complex_) n_parproj), max([sh['dim'] for sh in self.shells]), numpy.max(self.n_orbitals)], complex)
rot_mat_all = [numpy.identity( rot_mat_all = [numpy.identity(
self.shells[ish]['dim'], numpy.complex_) for ish in range(self.n_shells)] self.shells[ish]['dim'], complex) for ish in range(self.n_shells)]
rot_mat_all_time_inv = [0 for i in range(self.n_shells)] rot_mat_all_time_inv = [0 for i in range(self.n_shells)]
for ish in range(self.n_shells): for ish in range(self.n_shells):
@ -406,14 +406,14 @@ class Wien2kConverter(ConverterTools):
n_k = int(next(R)) n_k = int(next(R))
# read the list of n_orbitals for all k points # read the list of n_orbitals for all k points
n_orbitals = numpy.zeros([n_k, self.n_spin_blocs], numpy.int) n_orbitals = numpy.zeros([n_k, self.n_spin_blocs], int)
for isp in range(self.n_spin_blocs): for isp in range(self.n_spin_blocs):
for ik in range(n_k): for ik in range(n_k):
n_orbitals[ik, isp] = int(next(R)) n_orbitals[ik, isp] = int(next(R))
# Initialise the projectors: # Initialise the projectors:
proj_mat = numpy.zeros([n_k, self.n_spin_blocs, self.n_corr_shells, max( proj_mat = numpy.zeros([n_k, self.n_spin_blocs, self.n_corr_shells, max(
[crsh['dim'] for crsh in self.corr_shells]), numpy.max(n_orbitals)], numpy.complex_) [crsh['dim'] for crsh in self.corr_shells]), numpy.max(n_orbitals)], complex)
# Read the projectors from the file: # Read the projectors from the file:
for ik in range(n_k): for ik in range(n_k):
@ -432,7 +432,7 @@ class Wien2kConverter(ConverterTools):
proj_mat[ik, isp, icrsh, i, j] += 1j * next(R) proj_mat[ik, isp, icrsh, i, j] += 1j * next(R)
hopping = numpy.zeros([n_k, self.n_spin_blocs, numpy.max( hopping = numpy.zeros([n_k, self.n_spin_blocs, numpy.max(
n_orbitals), numpy.max(n_orbitals)], numpy.complex_) n_orbitals), numpy.max(n_orbitals)], complex)
# Grab the H # Grab the H
# we use now the convention of a DIAGONAL Hamiltonian!!!! # we use now the convention of a DIAGONAL Hamiltonian!!!!
@ -448,7 +448,7 @@ class Wien2kConverter(ConverterTools):
# Initialise P, here a double list of matrices: # Initialise P, here a double list of matrices:
proj_mat_all = numpy.zeros([n_k, self.n_spin_blocs, self.n_shells, max(n_parproj), max( proj_mat_all = numpy.zeros([n_k, self.n_spin_blocs, self.n_shells, max(n_parproj), max(
[sh['dim'] for sh in self.shells]), numpy.max(n_orbitals)], numpy.complex_) [sh['dim'] for sh in self.shells]), numpy.max(n_orbitals)], complex)
for ish in range(self.n_shells): for ish in range(self.n_shells):
for ik in range(n_k): for ik in range(n_k):
@ -751,7 +751,7 @@ class Wien2kConverter(ConverterTools):
for i_symm in range(n_symm): for i_symm in range(n_symm):
mat.append([numpy.zeros([orbits[orb]['dim'], orbits[orb][ mat.append([numpy.zeros([orbits[orb]['dim'], orbits[orb][
'dim']], numpy.complex_) for orb in range(n_orbits)]) 'dim']], complex) for orb in range(n_orbits)])
for orb in range(n_orbits): for orb in range(n_orbits):
for i in range(orbits[orb]['dim']): for i in range(orbits[orb]['dim']):
for j in range(orbits[orb]['dim']): for j in range(orbits[orb]['dim']):
@ -762,7 +762,7 @@ class Wien2kConverter(ConverterTools):
mat[i_symm][orb][i, j] += 1j * \ mat[i_symm][orb][i, j] += 1j * \
next(R) # imaginary part next(R) # imaginary part
mat_tinv = [numpy.identity(orbits[orb]['dim'], numpy.complex_) mat_tinv = [numpy.identity(orbits[orb]['dim'], complex)
for orb in range(n_orbits)] for orb in range(n_orbits)]
if ((SO == 0) and (SP == 0)): if ((SO == 0) and (SP == 0)):

30
python/triqs_dft_tools/sumk_dft.py
View File

@ -576,7 +576,7 @@ class SumkDFT(object):
G_latt << Omega + 1j * broadening G_latt << Omega + 1j * broadening
idmat = [numpy.identity( idmat = [numpy.identity(
self.n_orbitals[ik, ntoi[sp]], numpy.complex_) for sp in spn] self.n_orbitals[ik, ntoi[sp]], complex) for sp in spn]
M = copy.deepcopy(idmat) M = copy.deepcopy(idmat)
for ibl in range(self.n_spin_blocks[self.SO]): for ibl in range(self.n_spin_blocks[self.SO]):
@ -928,7 +928,7 @@ class SumkDFT(object):
for block, inner in self.gf_struct_solver[ish].items(): for block, inner in self.gf_struct_solver[ish].items():
# get dm for the blocks: # get dm for the blocks:
dm[block] = numpy.zeros( dm[block] = numpy.zeros(
[len(inner), len(inner)], numpy.complex_) [len(inner), len(inner)], complex)
for ind1 in inner: for ind1 in inner:
for ind2 in inner: for ind2 in inner:
block_sumk, ind1_sumk = self.solver_to_sumk[ block_sumk, ind1_sumk = self.solver_to_sumk[
@ -1275,7 +1275,7 @@ class SumkDFT(object):
""" """
def chi2(y): def chi2(y):
# reinterpret y as complex number # reinterpret y as complex number
y = y.view(numpy.complex_) y = y.view(complex)
ret = 0.0 ret = 0.0
for a in range(Z.shape[0]): for a in range(Z.shape[0]):
for b in range(Z.shape[1]): for b in range(Z.shape[1]):
@ -1292,10 +1292,10 @@ class SumkDFT(object):
if res.fun > threshold: continue if res.fun > threshold: continue
# reinterpret the solution as a complex number # reinterpret the solution as a complex number
y = res.x.view(numpy.complex_) y = res.x.view(complex)
# reconstruct the T matrix # reconstruct the T matrix
T = numpy.zeros(N.shape[:-1], dtype=numpy.complex_) T = numpy.zeros(N.shape[:-1], dtype=complex)
for i in range(len(y)): for i in range(len(y)):
T += N[:, :, i] * y[i] T += N[:, :, i] * y[i]
@ -1465,7 +1465,7 @@ class SumkDFT(object):
for icrsh in range(self.n_corr_shells): for icrsh in range(self.n_corr_shells):
for sp in self.spin_block_names[self.corr_shells[icrsh]['SO']]: for sp in self.spin_block_names[self.corr_shells[icrsh]['SO']]:
dens_mat[icrsh][sp] = numpy.zeros( dens_mat[icrsh][sp] = numpy.zeros(
[self.corr_shells[icrsh]['dim'], self.corr_shells[icrsh]['dim']], numpy.complex_) [self.corr_shells[icrsh]['dim'], self.corr_shells[icrsh]['dim']], complex)
ikarray = numpy.array(list(range(self.n_k))) ikarray = numpy.array(list(range(self.n_k)))
for ik in mpi.slice_array(ikarray): for ik in mpi.slice_array(ikarray):
@ -1483,7 +1483,7 @@ class SumkDFT(object):
ntoi = self.spin_names_to_ind[self.SO] ntoi = self.spin_names_to_ind[self.SO]
spn = self.spin_block_names[self.SO] spn = self.spin_block_names[self.SO]
dims = {sp:self.n_orbitals[ik, ntoi[sp]] for sp in spn} dims = {sp:self.n_orbitals[ik, ntoi[sp]] for sp in spn}
MMat = [numpy.zeros([dims[sp], dims[sp]], numpy.complex_) for sp in spn] MMat = [numpy.zeros([dims[sp], dims[sp]], complex) for sp in spn]
for isp, sp in enumerate(spn): for isp, sp in enumerate(spn):
ind = ntoi[sp] ind = ntoi[sp]
@ -1564,7 +1564,7 @@ class SumkDFT(object):
for ish in range(self.n_inequiv_shells): for ish in range(self.n_inequiv_shells):
for sp in self.spin_block_names[self.corr_shells[self.inequiv_to_corr[ish]]['SO']]: for sp in self.spin_block_names[self.corr_shells[self.inequiv_to_corr[ish]]['SO']]:
eff_atlevels[ish][sp] = numpy.identity( eff_atlevels[ish][sp] = numpy.identity(
self.corr_shells[self.inequiv_to_corr[ish]]['dim'], numpy.complex_) self.corr_shells[self.inequiv_to_corr[ish]]['dim'], complex)
eff_atlevels[ish][sp] *= -self.chemical_potential eff_atlevels[ish][sp] *= -self.chemical_potential
eff_atlevels[ish][ eff_atlevels[ish][
sp] -= self.dc_imp[self.inequiv_to_corr[ish]][sp] sp] -= self.dc_imp[self.inequiv_to_corr[ish]][sp]
@ -1578,13 +1578,13 @@ class SumkDFT(object):
dim = self.corr_shells[icrsh]['dim'] dim = self.corr_shells[icrsh]['dim']
for sp in self.spin_block_names[self.corr_shells[icrsh]['SO']]: for sp in self.spin_block_names[self.corr_shells[icrsh]['SO']]:
self.Hsumk[icrsh][sp] = numpy.zeros( self.Hsumk[icrsh][sp] = numpy.zeros(
[dim, dim], numpy.complex_) [dim, dim], complex)
for isp, sp in enumerate(self.spin_block_names[self.corr_shells[icrsh]['SO']]): for isp, sp in enumerate(self.spin_block_names[self.corr_shells[icrsh]['SO']]):
ind = self.spin_names_to_ind[ ind = self.spin_names_to_ind[
self.corr_shells[icrsh]['SO']][sp] self.corr_shells[icrsh]['SO']][sp]
for ik in range(self.n_k): for ik in range(self.n_k):
n_orb = self.n_orbitals[ik, ind] n_orb = self.n_orbitals[ik, ind]
MMat = numpy.identity(n_orb, numpy.complex_) MMat = numpy.identity(n_orb, complex)
MMat = self.hopping[ MMat = self.hopping[
ik, ind, 0:n_orb, 0:n_orb] - (1 - 2 * isp) * self.h_field * MMat ik, ind, 0:n_orb, 0:n_orb] - (1 - 2 * isp) * self.h_field * MMat
projmat = self.proj_mat[ik, ind, icrsh, 0:dim, 0:n_orb] projmat = self.proj_mat[ik, ind, icrsh, 0:dim, 0:n_orb]
@ -1626,7 +1626,7 @@ class SumkDFT(object):
dim = self.corr_shells[icrsh]['dim'] dim = self.corr_shells[icrsh]['dim']
spn = self.spin_block_names[self.corr_shells[icrsh]['SO']] spn = self.spin_block_names[self.corr_shells[icrsh]['SO']]
for sp in spn: for sp in spn:
self.dc_imp[icrsh][sp] = numpy.zeros([dim, dim], numpy.float_) self.dc_imp[icrsh][sp] = numpy.zeros([dim, dim], float)
self.dc_energ = [0.0 for icrsh in range(self.n_corr_shells)] self.dc_energ = [0.0 for icrsh in range(self.n_corr_shells)]
def set_dc(self, dc_imp, dc_energ): def set_dc(self, dc_imp, dc_energ):
@ -1704,7 +1704,7 @@ class SumkDFT(object):
Ncr[bl] += dens_mat[block].real.trace() Ncr[bl] += dens_mat[block].real.trace()
Ncrtot = sum(Ncr.values()) Ncrtot = sum(Ncr.values())
for sp in spn: for sp in spn:
self.dc_imp[icrsh][sp] = numpy.identity(dim, numpy.float_) self.dc_imp[icrsh][sp] = numpy.identity(dim, float)
if self.SP == 0: # average the densities if there is no SP: if self.SP == 0: # average the densities if there is no SP:
Ncr[sp] = Ncrtot / len(spn) Ncr[sp] = Ncrtot / len(spn)
# correction for SO: we have only one block in this case, but # correction for SO: we have only one block in this case, but
@ -2025,14 +2025,14 @@ class SumkDFT(object):
# Convert Fermi weights to a density matrix # Convert Fermi weights to a density matrix
dens_mat_dft = {} dens_mat_dft = {}
for sp in spn: for sp in spn:
dens_mat_dft[sp] = [fermi_weights[ik, ntoi[sp], :].astype(numpy.complex_) for ik in range(self.n_k)] dens_mat_dft[sp] = [fermi_weights[ik, ntoi[sp], :].astype(complex) for ik in range(self.n_k)]
# Set up deltaN: # Set up deltaN:
deltaN = {} deltaN = {}
for sp in spn: for sp in spn:
deltaN[sp] = [numpy.zeros([self.n_orbitals[ik, ntoi[sp]], self.n_orbitals[ deltaN[sp] = [numpy.zeros([self.n_orbitals[ik, ntoi[sp]], self.n_orbitals[
ik, ntoi[sp]]], numpy.complex_) for ik in range(self.n_k)] ik, ntoi[sp]]], complex) for ik in range(self.n_k)]
ikarray = numpy.array(list(range(self.n_k))) ikarray = numpy.array(list(range(self.n_k)))
for ik in mpi.slice_array(ikarray): for ik in mpi.slice_array(ikarray):
@ -2204,7 +2204,7 @@ class SumkDFT(object):
def check_projectors(self): def check_projectors(self):
"""Calculated the density matrix from projectors (DM = P Pdagger) to check that it is correct and """Calculated the density matrix from projectors (DM = P Pdagger) to check that it is correct and
specifically that it matches DFT.""" specifically that it matches DFT."""
dens_mat = [numpy.zeros([self.corr_shells[icrsh]['dim'], self.corr_shells[icrsh]['dim']], numpy.complex_) dens_mat = [numpy.zeros([self.corr_shells[icrsh]['dim'], self.corr_shells[icrsh]['dim']], complex)
for icrsh in range(self.n_corr_shells)] for icrsh in range(self.n_corr_shells)]
for ik in range(self.n_k): for ik in range(self.n_k):

28
python/triqs_dft_tools/sumk_dft_tools.py
View File

@ -100,16 +100,16 @@ class SumkDFTTools(SumkDFT):
for icrsh in range(self.n_corr_shells): for icrsh in range(self.n_corr_shells):
G_loc[icrsh].zero() G_loc[icrsh].zero()
DOS = {sp: numpy.zeros([n_om], numpy.float_) DOS = {sp: numpy.zeros([n_om], float)
for sp in self.spin_block_names[self.SO]} for sp in self.spin_block_names[self.SO]}
DOSproj = [{} for ish in range(self.n_inequiv_shells)] DOSproj = [{} for ish in range(self.n_inequiv_shells)]
DOSproj_orb = [{} for ish in range(self.n_inequiv_shells)] DOSproj_orb = [{} for ish in range(self.n_inequiv_shells)]
for ish in range(self.n_inequiv_shells): for ish in range(self.n_inequiv_shells):
for sp in self.spin_block_names[self.corr_shells[self.inequiv_to_corr[ish]]['SO']]: for sp in self.spin_block_names[self.corr_shells[self.inequiv_to_corr[ish]]['SO']]:
dim = self.corr_shells[self.inequiv_to_corr[ish]]['dim'] dim = self.corr_shells[self.inequiv_to_corr[ish]]['dim']
DOSproj[ish][sp] = numpy.zeros([n_om], numpy.float_) DOSproj[ish][sp] = numpy.zeros([n_om], float)
DOSproj_orb[ish][sp] = numpy.zeros( DOSproj_orb[ish][sp] = numpy.zeros(
[n_om, dim, dim], numpy.complex_) [n_om, dim, dim], complex)
ikarray = numpy.array(list(range(self.n_k))) ikarray = numpy.array(list(range(self.n_k)))
for ik in mpi.slice_array(ikarray): for ik in mpi.slice_array(ikarray):
@ -240,16 +240,16 @@ class SumkDFTTools(SumkDFT):
for block, inner in gf_struct_parproj_all[0]] for block, inner in gf_struct_parproj_all[0]]
G_loc_all = BlockGf(name_list=spn, block_list=glist_all, make_copies=False) G_loc_all = BlockGf(name_list=spn, block_list=glist_all, make_copies=False)
DOS = {sp: numpy.zeros([n_om], numpy.float_) DOS = {sp: numpy.zeros([n_om], float)
for sp in self.spin_block_names[self.SO]} for sp in self.spin_block_names[self.SO]}
DOSproj = {} DOSproj = {}
DOSproj_orb = {} DOSproj_orb = {}
for sp in self.spin_block_names[self.SO]: for sp in self.spin_block_names[self.SO]:
dim = n_local_orbs dim = n_local_orbs
DOSproj[sp] = numpy.zeros([n_om], numpy.float_) DOSproj[sp] = numpy.zeros([n_om], float)
DOSproj_orb[sp] = numpy.zeros( DOSproj_orb[sp] = numpy.zeros(
[n_om, dim, dim], numpy.complex_) [n_om, dim, dim], complex)
ikarray = numpy.array(list(range(self.n_k))) ikarray = numpy.array(list(range(self.n_k)))
for ik in mpi.slice_array(ikarray): for ik in mpi.slice_array(ikarray):
@ -375,16 +375,16 @@ class SumkDFTTools(SumkDFT):
for ish in range(self.n_shells): for ish in range(self.n_shells):
G_loc[ish].zero() G_loc[ish].zero()
DOS = {sp: numpy.zeros([n_om], numpy.float_) DOS = {sp: numpy.zeros([n_om], float)
for sp in self.spin_block_names[self.SO]} for sp in self.spin_block_names[self.SO]}
DOSproj = [{} for ish in range(self.n_shells)] DOSproj = [{} for ish in range(self.n_shells)]
DOSproj_orb = [{} for ish in range(self.n_shells)] DOSproj_orb = [{} for ish in range(self.n_shells)]
for ish in range(self.n_shells): for ish in range(self.n_shells):
for sp in self.spin_block_names[self.SO]: for sp in self.spin_block_names[self.SO]:
dim = self.shells[ish]['dim'] dim = self.shells[ish]['dim']
DOSproj[ish][sp] = numpy.zeros([n_om], numpy.float_) DOSproj[ish][sp] = numpy.zeros([n_om], float)
DOSproj_orb[ish][sp] = numpy.zeros( DOSproj_orb[ish][sp] = numpy.zeros(
[n_om, dim, dim], numpy.complex_) [n_om, dim, dim], complex)
ikarray = numpy.array(list(range(self.n_k))) ikarray = numpy.array(list(range(self.n_k)))
for ik in mpi.slice_array(ikarray): for ik in mpi.slice_array(ikarray):
@ -518,11 +518,11 @@ class SumkDFTTools(SumkDFT):
om_maxplot = plot_range[1] om_maxplot = plot_range[1]
if ishell is None: if ishell is None:
Akw = {sp: numpy.zeros([self.n_k, n_om], numpy.float_) Akw = {sp: numpy.zeros([self.n_k, n_om], float)
for sp in spn} for sp in spn}
else: else:
Akw = {sp: numpy.zeros( Akw = {sp: numpy.zeros(
[self.shells[ishell]['dim'], self.n_k, n_om], numpy.float_) for sp in spn} [self.shells[ishell]['dim'], self.n_k, n_om], float) for sp in spn}
if not ishell is None: if not ishell is None:
gf_struct_parproj = [ gf_struct_parproj = [
@ -649,7 +649,7 @@ class SumkDFTTools(SumkDFT):
spn = self.spin_block_names[self.SO] spn = self.spin_block_names[self.SO]
ntoi = self.spin_names_to_ind[self.SO] ntoi = self.spin_names_to_ind[self.SO]
# Density matrix in the window # Density matrix in the window
self.dens_mat_window = [[numpy.zeros([self.shells[ish]['dim'], self.shells[ish]['dim']], numpy.complex_) self.dens_mat_window = [[numpy.zeros([self.shells[ish]['dim'], self.shells[ish]['dim']], complex)
for ish in range(self.n_shells)] for ish in range(self.n_shells)]
for isp in range(len(spn))] for isp in range(len(spn))]
# Set up G_loc # Set up G_loc
@ -921,7 +921,7 @@ class SumkDFTTools(SumkDFT):
print("Omega mesh automatically repined to: ", self.Om_mesh) print("Omega mesh automatically repined to: ", self.Om_mesh)
self.Gamma_w = {direction: numpy.zeros( self.Gamma_w = {direction: numpy.zeros(
(len(self.Om_mesh), n_om), dtype=numpy.float_) for direction in self.directions} (len(self.Om_mesh), n_om), dtype=float) for direction in self.directions}
# Sum over all k-points # Sum over all k-points
ikarray = numpy.array(list(range(self.n_k))) ikarray = numpy.array(list(range(self.n_k)))
@ -929,7 +929,7 @@ class SumkDFTTools(SumkDFT):
# Calculate G_w for ik and initialize A_kw # Calculate G_w for ik and initialize A_kw
G_w = self.lattice_gf(ik, mu, iw_or_w="w", beta=beta, G_w = self.lattice_gf(ik, mu, iw_or_w="w", beta=beta,
broadening=broadening, mesh=mesh, with_Sigma=with_Sigma) broadening=broadening, mesh=mesh, with_Sigma=with_Sigma)
A_kw = [numpy.zeros((self.n_orbitals[ik][isp], self.n_orbitals[ik][isp], n_om), dtype=numpy.complex_) A_kw = [numpy.zeros((self.n_orbitals[ik][isp], self.n_orbitals[ik][isp], n_om), dtype=complex)
for isp in range(n_inequiv_spin_blocks)] for isp in range(n_inequiv_spin_blocks)]
for isp in range(n_inequiv_spin_blocks): for isp in range(n_inequiv_spin_blocks):

2
test/python/analyse_block_structure_from_gf.py
View File

@ -105,7 +105,7 @@ else:
for conjugate in conjugate_values: for conjugate in conjugate_values:
# construct a random block-diagonal Hloc # construct a random block-diagonal Hloc
Hloc = np.zeros((10,10), dtype=np.complex_) Hloc = np.zeros((10,10), dtype=complex)
# the Hloc of the first three 2x2 blocks is equal # the Hloc of the first three 2x2 blocks is equal
Hloc0 = get_random_hermitian(2) Hloc0 = get_random_hermitian(2)
Hloc[:2,:2] = Hloc0 Hloc[:2,:2] = Hloc0

4
test/python/analyse_block_structure_from_gf2.py
View File

@ -20,7 +20,7 @@ def get_random_transformation(dim):
return T return T
# construct a random block-diagonal Hloc # construct a random block-diagonal Hloc
Hloc = np.zeros((10,10), dtype=np.complex_) Hloc = np.zeros((10,10), dtype=complex)
# the Hloc of the first three 2x2 blocks is equal # the Hloc of the first three 2x2 blocks is equal
Hloc0 = get_random_hermitian(2) Hloc0 = get_random_hermitian(2)
Hloc[:2,:2] = Hloc0 Hloc[:2,:2] = Hloc0
@ -88,7 +88,7 @@ Gt = BlockGf(name_block_generator = [(name,
n_points=len(block.mesh), n_points=len(block.mesh),
indices=block.indices)) for name, block in G], make_copies=False) indices=block.indices)) for name, block in G], make_copies=False)
known_moments = np.zeros((2,10,10), dtype=np.complex) known_moments = np.zeros((2,10,10), dtype=complex)
known_moments[1,:] = np.eye(10) known_moments[1,:] = np.eye(10)
tail, err = fit_tail(G['ud'], known_moments) tail, err = fit_tail(G['ud'], known_moments)
Gt['ud'].set_from_fourier(G['ud'], tail) Gt['ud'].set_from_fourier(G['ud'], tail)

2
test/python/plovasp/proj_group/test_block_map.py
View File

@ -29,7 +29,7 @@ class TestBlockMap(mytest.MyTestCase):
self.mock_eigvals = np.zeros((1, 11, 1)) self.mock_eigvals = np.zeros((1, 11, 1))
nproj = 16 nproj = 16
self.mock_plo = np.zeros((nproj, 1, 1, 11), dtype=np.complex128) self.mock_plo = np.zeros((nproj, 1, 1, 11), dtype=complex)
self.mock_proj_params = [{} for i in range(nproj)] self.mock_proj_params = [{} for i in range(nproj)]
ip = 0 ip = 0
# Mock d-sites # Mock d-sites

2
test/python/plovasp/proj_group/test_one_site_compl.py
View File

@ -73,7 +73,7 @@ class TestProjectorGroupCompl(mytest.MyTestCase):
bmax = self.proj_gr.ib_win[ik, isp, 1]+1 bmax = self.proj_gr.ib_win[ik, isp, 1]+1
nb = bmax - bmin nb = bmax - bmin
p_mat = np.zeros((ndim, nb), dtype=np.complex128) p_mat = np.zeros((ndim, nb), dtype=complex)
#print(bmin,bmax,nb) #print(bmin,bmax,nb)
# Combine all projectors of the group to one block projector # Combine all projectors of the group to one block projector
for bl_map in block_maps: for bl_map in block_maps: